Structure of molecule 21634

Molecule card · MolClass #21634

3220

3220: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
21634
InChIKey
OBRZWIHVRAXSSU-SFHVURJKSA-N
Canonical SMILES
NC(=N)c1cccc(c1)CN4CCC(NS(=O)(=O)c2ccc3c(N)nccc3(c2))C4(=O)
Standard InChI
InChI=1S/C21H22N6O3S/c22-19(23)15-3-1-2-13(10-15)12-27-9-7-18(21(27)28)26-31(29,30)16-4-5-17-14(11-16)6-8-25-20(17)24/h1-6,8,10-11,18,26H,7,9,12H2,(H3,22,23)(H2,24,25)/t18-/m0/s1
Stored Murcko scaffold
n1ccc2cc(SNC3[CH]N(Cc4ccccc4)CC3)ccc2c1

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
163.64 Ų
CDK 2.12 · 2026-08-19
Molecular weight
438.505 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.11
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 3220